[Wien] retrieving electrostatic crystal field from case.vns?

[Pavel Novak]

Dear Alessandro,

for electrostatic contribution to the crystal field calculated by WIEN
look in the paper
phys.stat.sol (b) 198,729 (1996)

Best regards
Pavel Novak

_________________________________________________
Dr. Pavel Novak
Department of Magnetism and Superconductivity
Institute of Physics AS CR
Cukrovarnicka 10, 162 53 Praha 6, Czech Republic
tel: +420 2 20 318 532
e-mail: novakp at fzu.cz

On Tue, 9 May 2006, Alessandro Mirone wrote:

> Hello All,
>
>  I am trying to  get the electrostatic contribution to  crystal field
> splitting
> ( discarding the hybridization )
> As freezing the shell could not give the answer ( lcore is spherical)
> I was thinking to inspect case.vnsup/dn.
>
> That gives spherical harmonics contributions, so I can have already an idea
> going at the radial point that correspond to the 3d average radius, read
> the spherical harmonics coefficients, and then multiplying that by
> the factor ( containing two 3J symbols and a square root)
> that comes  from the angular integration.
> Is it right to do that?
>
> Then comes the most difficult part, because I would like to get a more
> precise
> idea doing a radial integral, and I was looking for the wavefunctions
> in case.corewfup/dn but the corresponding radius I dont know how to read
> them. May be in outputcup/dn?
> Can you help me?
> Thank you
>    Alessandro Mirone
>
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